(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene

C14H14F13I — CID 10816616

IUPAC(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene
SMILESCCCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,2-6H2,1H3/b8-7+
InChIKeyPGXQSDHDILHKHE-BQYQJAHWSA-N
MW556.14 g/mol
LogP8.01
Rot. Bonds10

About (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene

(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene (PubChem CID 10816616) has the molecular formula C14H14F13I and a molecular weight of 556.14 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene
PubChem CID10816616
Molecular FormulaC14H14F13I
Molecular Weight556.14 g/mol
Exact Mass555.99
IUPAC Name(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene
SMILESCCCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H14F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,2-6H2,1H3/b8-7+
InChIKeyPGXQSDHDILHKHE-BQYQJAHWSA-N
XLogP8.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.14
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene?
The IUPAC name of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene (CID 10816616) is (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene.
What is the SMILES notation for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene?
The canonical SMILES for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene is CCCCCC/C(I)=C\C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene?
The InChIKey is PGXQSDHDILHKHE-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14F13I/c1-2-3-4-5-6-8(28)7-9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h7H,2-6H2,1H3/b8-7+.
What are the key properties of (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene?
(E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene has a molecular weight of 556.14 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodotetradec-7-ene is sourced from PubChem (CID 10816616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).